| SpectraBase Compound ID | BNtnnGNKllJ |
|---|---|
| InChI | InChI=1S/C22H22ClNO4/c1-4-11-28-21(25)13-18-14(2)24(20-10-9-17(27-3)12-19(18)20)22(26)15-5-7-16(23)8-6-15/h5-10,12H,4,11,13H2,1-3H3 |
| InChIKey | JDZVFIPBSLTTBH-UHFFFAOYSA-N |
| Mol Weight | 399.87 g/mol |
| Molecular Formula | C22H22ClNO4 |
| Exact Mass | 399.123736 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K9niAFzvYxm |
|---|---|
| Name | Indomethacin, propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.123735888 u |
| Formula | C22H22ClNO4 |
| InChI | InChI=1S/C22H22ClNO4/c1-4-11-28-21(25)13-18-14(2)24(20-10-9-17(27-3)12-19(18)20)22(26)15-5-7-16(23)8-6-15/h5-10,12H,4,11,13H2,1-3H3 |
| InChIKey | JDZVFIPBSLTTBH-UHFFFAOYSA-N |
| Molecular Weight | 399.874 g/mol |
| SMILES | C1=CC2=C(C=C1OC)C(CC(=O)OCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C |